2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H33F3IN5O2 — CID 109378468

IUPAC2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20;/h14H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyWOFFJSFIBIIFRQ-UHFFFAOYSA-N
MW523.38 g/mol
LogP1.63
Rot. Bonds8

About 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109378468) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109378468
Molecular FormulaC17H33F3IN5O2
Molecular Weight523.38 g/mol
Exact Mass523.16
IUPAC Name2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20;/h14H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyWOFFJSFIBIIFRQ-UHFFFAOYSA-N
XLogP1.63
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109378468) is 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WOFFJSFIBIIFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20;/h14H,5-13H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109378468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).